CID 561190

1,5-dichloropentan-3-one

Structural Information

Molecular Formula
C5H8Cl2O
SMILES
C(CCl)C(=O)CCCl
InChI
InChI=1S/C5H8Cl2O/c6-3-1-5(8)2-4-7/h1-4H2
InChIKey
LYJQMHVYFFZQGY-UHFFFAOYSA-N
Compound name
1,5-dichloropentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

333
Patents

153.99522 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00250 126.7
[M+Na]+ 176.98444 135.5
[M-H]- 152.98794 126.5
[M+NH4]+ 172.02904 149.0
[M+K]+ 192.95838 132.0
[M+H-H2O]+ 136.99248 124.4
[M+HCOO]- 198.99342 140.7
[M+CH3COO]- 213.00907 175.0
[M+Na-2H]- 174.96989 132.1
[M]+ 153.99467 130.2
[M]- 153.99577 130.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe